63 lines
1.9 KiB
HTML
63 lines
1.9 KiB
HTML
<HTML>
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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<H3>compute temp/drude command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>compute ID group-ID temp/drude
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>temp/drude = style name of this compute command
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute TDRUDE all temp/drude
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates the temperature based on the
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center-of-mass velocities of pairs of Drude cores and Drude particles,
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bonded by springs. This compute is designed to be used with the
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<A HREF = "tutorial_drude.html">thermalized Drude oscillator model</A>. Polarizable
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models in LAMMPS are described in <A HREF = "Section_howto.html#howto_25">this
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Section</A>.
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</P>
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<P>Specifically, this compute enables calculation of the temperature of
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the Drude particles in relative coordinates with respect to their
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cores.
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</P>
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<P><B>Output info:</B>
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</P>
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<P>This compute calculates a global scalar (the temperature) and a global
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vector of length 6 (KE tensor), which can be accessed by indices 1-6.
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These values can be used by any command that uses global scalar or
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vector values from a compute as input. See <A HREF = "Section_howto.html#howto_15">this
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section</A> for an overview of LAMMPS output
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options.
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</P>
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<P>The scalar value calculated by this compute is "intensive". The
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vector are "extensive".
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</P>
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<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
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vector values will be in energy <A HREF = "units.html">units</A>.
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</P>
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<P><B>Restrictions:</B>
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</P>
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<P>The number of core-Drude pairs contributing to the temperature is
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assumed to be constant for the duration of the run.
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</P>
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<P><B>Related commands:</B> none
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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